6DMI

A multiconformer ligand model of 5T5 bound to BACE-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	102.320, 102.320, 169.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.704 - 1.900
R-factor	0.194
Rwork	0.192
R-free	0.22580
RMSD bond length	0.014
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11_2558)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.730	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	41604
<I/σ(I)>	14.37
Completeness [%]	98.8
Redundancy	5.33

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.5M SODIUM FORMATE, 100MM HEPES